✦ LIBER ✦

Gradient expansion of the atomic kinetic energy functional

✍ Scribed by Wen-Ping Wang; Robert G. Parr; Danny R. Murphy; George A. Henderson

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 368 KB
Volume: 43
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80588-x

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✦ Synopsis

It IS dcmonstratcd th.!t the ground-state atomic kinetic energy functlonal T[p] , wluxe p is the electron density, can bc computed to surprrsing accuracy from the truncated gradient cupanslon: T[p] = To[pJ + Tz [p] f Tq[pj, wrth To[p] = 1_:(3n2)2'3 1~"~ dT. Tz[P] = +2 JW/J)~P-~ dr, and 'T,4 [p] given by the formula of Ifodgcs. Calculations of TO, T2 and T4 xc reported for He with p both the Ilartrce-Fock and 3 very accurate density, and for NC. Ar and Kr with p the IInrtrcc-Fock density. For Kr, TO + T2 + T4 IS wlthin 0.3% of the cuJct IIartrcc-l'ock T, with Tz/To = 0.05, T4/T2 = 0.17.

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